(1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C39H54O6 — CID 69051436

About (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 69051436) has the molecular formula C39H54O6 and a molecular weight of 618.86 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 69051436
• Molecular Formula: C39H54O6
• Molecular Weight: 618.86 g/mol
• Exact Mass: 618.39
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(O)[C@@](O)(C(=O)/C=C\c6ccc(O)cc6)C(C)(C)C5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C39H54O6/c1-23-16-19-38(33(43)44)21-20-36(6)27(32(38)24(23)2)13-14-29-35(5)22-31(42)39(45,34(3,4)28(35)17-18-37(29,36)7)30(41)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-29,31-32,40,42,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10-/t23-,24+,28?,29-,31?,32+,35+,36-,37-,38+,39+/m1/s1
• InChIKey: XLZQQZGULQRUBU-FMTQKYQNSA-N
• XLogP: 7.42
• TPSA: 115.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.86
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 69051436) is (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(O)[C@@](O)(C(=O)/C=C\c6ccc(O)cc6)C(C)(C)C5CC[C@]43C)[C@H]12.

What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is XLZQQZGULQRUBU-FMTQKYQNSA-N. The full InChI is InChI=1S/C39H54O6/c1-23-16-19-38(33(43)44)21-20-36(6)27(32(38)24(23)2)13-14-29-35(5)22-31(42)39(45,34(3,4)28(35)17-18-37(29,36)7)30(41)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-29,31-32,40,42,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10-/t23-,24+,28?,29-,31?,32+,35+,36-,37-,38+,39+/m1/s1.

What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 618.86 g/mol, XLogP of 7.42, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aR,6aS,6bR,10R,12aR,14bS)-10,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 69051436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).